5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide

C52H89N5O4 — CID 69230118

IUPAC5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide
SMILESCCCCCCCC/C=C\CCCCCCCCO[C@@H]1[C@H](OCCCCCCCC/C=C\CCCCCCCC)[C@@H](CNCc2ccccc2)O[C@H]1n1cnc(C(N)=O)c1N
InChIInChI=1S/C52H89N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-59-48-46(43-55-42-45-38-34-33-35-39-45)61-52(57-44-56-47(50(57)53)51(54)58)49(48)60-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-35,38-39,44,46,48-49,52,55H,3-16,21-32,36-37,40-43,53H2,1-2H3,(H2,54,58)/b19-17-,20-18-/t46-,48-,49-,52-/m1/s1
InChIKeySXWPEBSMPJTRPL-RWKIRQJXSA-N
MW848.31 g/mol
LogP13.10
Rot. Bonds40

About 5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide

5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide (PubChem CID 69230118) has the molecular formula C52H89N5O4 and a molecular weight of 848.31 g/mol. Its IUPAC name is 5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide
PubChem CID69230118
Molecular FormulaC52H89N5O4
Molecular Weight848.31 g/mol
Exact Mass847.69
IUPAC Name5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide
SMILESCCCCCCCC/C=C\CCCCCCCCO[C@@H]1[C@H](OCCCCCCCC/C=C\CCCCCCCC)[C@@H](CNCc2ccccc2)O[C@H]1n1cnc(C(N)=O)c1N
InChIInChI=1S/C52H89N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-59-48-46(43-55-42-45-38-34-33-35-39-45)61-52(57-44-56-47(50(57)53)51(54)58)49(48)60-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-35,38-39,44,46,48-49,52,55H,3-16,21-32,36-37,40-43,53H2,1-2H3,(H2,54,58)/b19-17-,20-18-/t46-,48-,49-,52-/m1/s1
InChIKeySXWPEBSMPJTRPL-RWKIRQJXSA-N
XLogP13.10
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.31
LogP ≤ 513.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123163357
(3R)-1-benzyl-3,4-bis(octadec-9-enoxy)pyrrolidine
CID 123349968
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
5-amino-1-N-benzylimidazole-1,4-dicarboxamide
CID 10999777
(11Z)-2-(benzylamino)icosa-1,11-dien-3-one;hydrochloride
CID 174388614
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
(E)-N-benzylhexadec-4-enamide
CID 175178729
[(2R,3S,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-octadec-6-enoate
CID 71465294
2-nonadec-9-enoxycarbonylbenzoic acid
CID 66690884
9-[(2R,3R,4R,5R)-3,4-dipentoxy-5-(pentoxymethyl)oxolan-2-yl]-2-fluoropurin-6-amine
CID 67644397
octadec-9-enyl 2-(2-aminophenyl)acetate
CID 91022701
dodec-4-enylbenzene
CID 54018856

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide (CID 69230118) is 5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide is CCCCCCCC/C=C\CCCCCCCCO[C@@H]1[C@H](OCCCCCCCC/C=C\CCCCCCCC)[C@@H](CNCc2ccccc2)O[C@H]1n1cnc(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide?
The InChIKey is SXWPEBSMPJTRPL-RWKIRQJXSA-N. The full InChI is InChI=1S/C52H89N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-59-48-46(43-55-42-45-38-34-33-35-39-45)61-52(57-44-56-47(50(57)53)51(54)58)49(48)60-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-35,38-39,44,46,48-49,52,55H,3-16,21-32,36-37,40-43,53H2,1-2H3,(H2,54,58)/b19-17-,20-18-/t46-,48-,49-,52-/m1/s1.
What are the key properties of 5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide?
5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide has a molecular weight of 848.31 g/mol, XLogP of 13.10, 40 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 69230118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).